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@ARTICLE{Jalkanen:279888,
      author       = {Jalkanen, Jari and Müser, Martin},
      title        = {{S}ystematic analysis and modification of embedded-atom
                      potentials: case study of copper},
      journal      = {Modelling and simulation in materials science and
                      engineering},
      volume       = {23},
      number       = {7},
      issn         = {1361-651X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2015-07764},
      pages        = {074001 -},
      year         = {2015},
      abstract     = {In this study, we evaluate the functionals of different
                      embedded-atom methods (EAM) by fitting their free parameters
                      to ab-initio results for copper. Our emphasis lies on
                      testing the transferability of the potentials between
                      systems which vary in their spatial dimension and geometry.
                      The model structures encompass zero-dimensional clusters,
                      one-dimensional chains, two-dimensional tilings, and
                      three-dimensional bulk systems. To avoid having to mimic
                      charge transfer, which is outside the scope of conventional
                      EAM potentials, we focus on structures, in which all atoms
                      are symmetrically equivalent. We find that the simple,
                      four-parameter Gupta EAM potential is overall satisfactory.
                      Adding complexity to it decreases the errors on our set of
                      structures only by marginal amounts, unless EAM is modified
                      to depend also on density gradients, higher-order
                      derivatives, or related terms. All tested conventional EAM
                      functions reveal similar problems: the binding energy of
                      closed-packed systems is overestimated in comparison to open
                      or planar geometries, and structures with small coordination
                      tend to be too rigid. These deficiencies can be fixed in
                      terms of a systematically modified embedded-atom method
                      (SMEAM), which reproduces DFT results on bond lengths,
                      binding energies, and stiffnesses or bulk moduli by
                      typically $O(1\%),$ $O(5\%),$ and $O(15\%)$ accuracy,
                      respectively. SMEAM also predicts the radial distribution
                      function of liquid copper quite accurately. Yet, it does not
                      overcome the difficulty to reproduce the elastic tensor
                      elements of a hypothetical diamond lattice.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000366449200002},
      doi          = {10.1088/0965-0393/23/7/074001},
      url          = {https://juser.fz-juelich.de/record/279888},
}